3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide

C16H13ClF6N2O2 — CID 126797860

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)c(C(F)(F)F)c1)NC1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C16H13ClF6N2O2/c17-11-3-1-9(7-10(11)16(21,22)23)2-4-13(26)24-12-5-6-25(14(12)27)8-15(18,19)20/h1-4,7,12H,5-6,8H2,(H,24,26)
InChIKeyLIRNICNSKAJZSM-UHFFFAOYSA-N
MW414.73 g/mol
LogP3.65
Rot. Bonds4

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide

3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide (PubChem CID 126797860) has the molecular formula C16H13ClF6N2O2 and a molecular weight of 414.73 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide
PubChem CID126797860
Molecular FormulaC16H13ClF6N2O2
Molecular Weight414.73 g/mol
Exact Mass414.06
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)c(C(F)(F)F)c1)NC1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C16H13ClF6N2O2/c17-11-3-1-9(7-10(11)16(21,22)23)2-4-13(26)24-12-5-6-25(14(12)27)8-15(18,19)20/h1-4,7,12H,5-6,8H2,(H,24,26)
InChIKeyLIRNICNSKAJZSM-UHFFFAOYSA-N
XLogP3.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.73
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide
CID 102556973
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 86932537
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-piperidin-1-ylprop-2-enamide
CID 9271811
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 47099874
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide
CID 78783054
1-(3,4-dichlorophenyl)-2-oxo-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrrolidine-3-carboxamide
CID 86938913
1-(4-aminopiperidin-1-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 126775563
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N',N'-dimethylprop-2-enehydrazide
CID 9179882
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]prop-2-enamide
CID 24684310
(3R)-N'-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083293
3-[2-chloro-5-(hydroxymethyl)anilino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 111336445
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 16557729

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide (CID 126797860) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide is O=C(C=Cc1ccc(Cl)c(C(F)(F)F)c1)NC1CCN(CC(F)(F)F)C1=O.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide?
The InChIKey is LIRNICNSKAJZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF6N2O2/c17-11-3-1-9(7-10(11)16(21,22)23)2-4-13(26)24-12-5-6-25(14(12)27)8-15(18,19)20/h1-4,7,12H,5-6,8H2,(H,24,26).
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide?
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 414.73 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 126797860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).